N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide

C6H12N2S2 — CID 166768309

IUPACN'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide
SMILESC=N/C=N/CCC(C)(S)S
InChIInChI=1S/C6H12N2S2/c1-6(9,10)3-4-8-5-7-2/h5,9-10H,2-4H2,1H3/b8-5+
InChIKeyRXFMSCFSBVNEEY-VMPITWQZSA-N
MW176.31 g/mol
LogP1.68
Rot. Bonds4

About N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide

N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide (PubChem CID 166768309) has the molecular formula C6H12N2S2 and a molecular weight of 176.31 g/mol. Its IUPAC name is N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide.

Molecular Properties

Compound NameN'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide
PubChem CID166768309
Molecular FormulaC6H12N2S2
Molecular Weight176.31 g/mol
Exact Mass176.04
IUPAC NameN'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide
SMILESC=N/C=N/CCC(C)(S)S
InChIInChI=1S/C6H12N2S2/c1-6(9,10)3-4-8-5-7-2/h5,9-10H,2-4H2,1H3/b8-5+
InChIKeyRXFMSCFSBVNEEY-VMPITWQZSA-N
XLogP1.68
TPSA24.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide?
The IUPAC name of N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide (CID 166768309) is N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide.
What is the SMILES notation for N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide?
The canonical SMILES for N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide is C=N/C=N/CCC(C)(S)S.
What is the InChIKey of N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide?
The InChIKey is RXFMSCFSBVNEEY-VMPITWQZSA-N. The full InChI is InChI=1S/C6H12N2S2/c1-6(9,10)3-4-8-5-7-2/h5,9-10H,2-4H2,1H3/b8-5+.
What are the key properties of N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide?
N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide has a molecular weight of 176.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide is sourced from PubChem (CID 166768309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).